CID 146683921

Microginin 757

Structural Information

Molecular Formula
C39H59N5O10
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C39H59N5O10/c1-6-7-8-9-10-11-29(40)34(48)37(51)43-33(24(4)45)38(52)44(5)32(20-23(2)3)36(50)41-30(21-25-12-16-27(46)17-13-25)35(49)42-31(39(53)54)22-26-14-18-28(47)19-15-26/h12-19,23-24,29-34,45-48H,6-11,20-22,40H2,1-5H3,(H,41,50)(H,42,49)(H,43,51)(H,53,54)
InChIKey
FXNVBPMPLYGNFO-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.4262 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.43348 270.6
[M+Na]+ 780.41542 271.1
[M-H]- 756.41892 276.3
[M+NH4]+ 775.46002 274.1
[M+K]+ 796.38936 264.1
[M+H-H2O]+ 740.42346 248.6
[M+HCOO]- 802.42440 274.7
[M+CH3COO]- 816.44005 301.2
[M+Na-2H]- 778.40087 307.3
[M]+ 757.42565 311.5
[M]- 757.42675 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.